Thermal transport by electrons and ions in warm dense aluminum: A combined density functional theory and deep potential study

Liu Qianrui; Li Junyi; Chen Mohan

doi:10.1063/5.0030123

Volume 6 Issue 2

Mar. 2021

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Liu Qianrui, Li Junyi, Chen Mohan. Thermal transport by electrons and ions in warm dense aluminum: A combined density functional theory and deep potential study[J]. Matter and Radiation at Extremes, 2021, 6(2): 026902. doi: 10.1063/5.0030123

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Liu Qianrui, Li Junyi, Chen Mohan. Thermal transport by electrons and ions in warm dense aluminum: A combined density functional theory and deep potential study[J]. Matter and Radiation at Extremes, 2021, 6(2): 026902. doi: 10.1063/5.0030123

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Thermal transport by electrons and ions in warm dense aluminum: A combined density functional theory and deep potential study

doi: 10.1063/5.0030123

Liu Qianrui^1
,,
Li Junyi²,
Chen Mohan^{1
,
,
,}

1.
CAPT, HEDPS, College of Engineering, Peking University, Beijing 100871, People’s Republic of China
2.
School of Computer Science and Technology, Harbin Institute of Technology (Shenzhen), Shenzhen, Guangdong 518055, People’s Republic of China

More Information

Corresponding author: a)Author to whom correspondence should be addressed: mohanchen@pku.edu.cn
Received Date: 2020-09-26
Accepted Date: 2021-01-21

Available Online: 2021-03-01

Publish Date: 2021-03-15

Abstract

Abstract

We propose an efficient scheme that combines density functional theory (DFT) with deep potentials (DPs), to systematically study convergence issues in the computation of the electronic thermal conductivity of warm dense aluminum (2.7 g/cm³ and temperatures ranging from 0.5 eV to 5.0 eV) with respect to the number of k-points, the number of atoms, the broadening parameter, the exchange-correlation functionals, and the pseudopotentials. Furthermore, we obtain the ionic thermal conductivity using the Green–Kubo method in conjunction with DP molecular dynamics simulations, and we study size effects on the ionic thermal conductivity. This work demonstrates that the proposed method is efficient in evaluating both electronic and ionic thermal conductivities of materials.

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References

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